EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JGF8N2D4JB
EPA CompTox	DTXSID50883941

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JGF8N2D4JB

EPA CompTox

DTXSID50883941


InChI Key	FSALNWWFUMHOAU-UHFFFAOYSA-N
Smiles	CC(=O)Oc1ccc(cc1)C(C)(C)C
InChI	InChI=1S/C12H16O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h5-8H,1-4H3

InChI Key

FSALNWWFUMHOAU-UHFFFAOYSA-N

Smiles

CC(=O)Oc1ccc(cc1)C(C)(C)C

InChI

InChI=1S/C12H16O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h5-8H,1-4H3

Property Name	Value
Molecular Formula	C12H16O2
Molecular Weight	192.12
AlogP	2.91
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	26.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H16O2

Molecular Weight

192.12

AlogP

2.91

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	3056-64-2
NORMAN SUSDAT
FDA SRS	JGF8N2D4JB
PubChem	76463
ChemSpider	68935.0

Resources

Reference

CAS NUMBER

3056-64-2

NORMAN SUSDAT

FDA SRS

JGF8N2D4JB

PubChem

76463

ChemSpider

68935.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

PHENOL, 4-(1,1-DIMETHYLETHYL)-, 1-ACETATE

Structure

Physicochemical Descriptors

Cross References